ArticleRSC advances2024
Design of N-N ylide bond-based high energy density materials: a theoretical survey.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Dual room-temperature phosphorescence derived from the reversible homolysis in the high proportion n-electron organic crystal.Smart molecules : open access · 2026Article
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6 authors.
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Abstract
The generally encountered contradiction between large energy content and stability poses great difficulty in designing nitrogen-rich high-energy-density materials. Although N-N ylide bonds have been classified as the fourth type of homonuclear N-N bonds (besides >N-N<, -N[double bond, length as m-dash]N-, and N[triple bond, length as m-dash]N), accessible energetic molecules with N-N ylide bonds have rarely been explored. In this study, 225 molecules with six types of novel structures containing N-N ylide bonds were designed using density functional theory and CBS-QB3 methods. To guide future synthesis, the effects of substitution on the thermal stability, detonation velocity, and detonation pressure of the structures were evaluated under the premise that the N-N ylide skeleton remains stable. The calculations show that the bond dissociation energy values of the N-N ylide bonds of the designed 225 structures were in the range of 61.21-437.52 kJ mol
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